GENERAL INFO

Title: Int1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108239
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C48H46BrF15AuNP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -3899.61948431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 28.1944 27.4577 39.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.0657 -228.1058 -177.9922 -8.6365 -14.7598 157.1107

JOB |

Energies

Energy Value Units
SCF Done: -3899.61948431 Eh
Zero-point correction 0.832546 Eh
Thermal correction to Energy 0.900791 Eh
Thermal correction to Enthalpy 0.901735 Eh
Thermal correction to Gibbs Free Energy 0.723389 Eh
Sum of electronic and zero-point Energies -3898.786938 Eh
Sum of electronic and thermal Energies -3898.718693 Eh
Sum of electronic and thermal Enthalpies -3898.717749 Eh
Sum of electronic and thermal Free Energies -3898.896095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 28.1944 27.4575 39.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.0661 -228.1061 -177.9933 -8.6365 -14.7600 157.1101

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